(2R)-2-(N-(2-hydroxyacetyl)-2,6-dimethylanilino)propanoic acid

C13H17NO4 — CID 139594922

IUPAC(2R)-2-(N-(2-hydroxyacetyl)-2,6-dimethylanilino)propanoic acid
SMILESCc1cccc(C)c1N(C(=O)CO)[C@H](C)C(=O)O
InChIInChI=1S/C13H17NO4/c1-8-5-4-6-9(2)12(8)14(11(16)7-15)10(3)13(17)18/h4-6,10,15H,7H2,1-3H3,(H,17,18)/t10-/m1/s1
InChIKeyFLFYKLJZDDSXEI-SNVBAGLBSA-N
MW251.28 g/mol
LogP1.10
Rot. Bonds4

About (2R)-2-(N-(2-hydroxyacetyl)-2,6-dimethylanilino)propanoic acid

(2R)-2-(N-(2-hydroxyacetyl)-2,6-dimethylanilino)propanoic acid (PubChem CID 139594922) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2R)-2-(N-(2-hydroxyacetyl)-2,6-dimethylanilino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(N-(2-hydroxyacetyl)-2,6-dimethylanilino)propanoic acid
PubChem CID139594922
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2R)-2-(N-(2-hydroxyacetyl)-2,6-dimethylanilino)propanoic acid
SMILESCc1cccc(C)c1N(C(=O)CO)[C@H](C)C(=O)O
InChIInChI=1S/C13H17NO4/c1-8-5-4-6-9(2)12(8)14(11(16)7-15)10(3)13(17)18/h4-6,10,15H,7H2,1-3H3,(H,17,18)/t10-/m1/s1
InChIKeyFLFYKLJZDDSXEI-SNVBAGLBSA-N
XLogP1.10
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-(2-hydroxyacetyl)-2,6-dimethylanilino)propanoic acid?
The IUPAC name of (2R)-2-(N-(2-hydroxyacetyl)-2,6-dimethylanilino)propanoic acid (CID 139594922) is (2R)-2-(N-(2-hydroxyacetyl)-2,6-dimethylanilino)propanoic acid.
What is the SMILES notation for (2R)-2-(N-(2-hydroxyacetyl)-2,6-dimethylanilino)propanoic acid?
The canonical SMILES for (2R)-2-(N-(2-hydroxyacetyl)-2,6-dimethylanilino)propanoic acid is Cc1cccc(C)c1N(C(=O)CO)[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-(N-(2-hydroxyacetyl)-2,6-dimethylanilino)propanoic acid?
The InChIKey is FLFYKLJZDDSXEI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-5-4-6-9(2)12(8)14(11(16)7-15)10(3)13(17)18/h4-6,10,15H,7H2,1-3H3,(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-(N-(2-hydroxyacetyl)-2,6-dimethylanilino)propanoic acid?
(2R)-2-(N-(2-hydroxyacetyl)-2,6-dimethylanilino)propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-(2-hydroxyacetyl)-2,6-dimethylanilino)propanoic acid is sourced from PubChem (CID 139594922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).